CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	OCCO cis	¹A^'
1	2	yes	OCCO trans	¹A^'

Conformer 1 (OCCO cis)

Jump to S1C2

Energy calculated at wB97X-D/daug-cc-pVTZ

	hartrees
Energy at 0K	-343.357777
Energy at 298.15K	-343.362692
HF Energy	-343.357777
Nuclear repulsion energy	273.016378

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3296	3296	0.02	156.72	0.10	0.19
2	A'	3277	3277	0.22	45.50	0.49	0.66
3	A'	3266	3266	1.07	76.08	0.63	0.77
4	A'	2929	2929	88.90	136.55	0.29	0.45
5	A'	1813	1813	392.47	182.79	0.32	0.48
6	A'	1634	1634	13.12	14.03	0.44	0.61
7	A'	1532	1532	44.89	135.62	0.22	0.36
8	A'	1453	1453	44.78	55.46	0.39	0.57
9	A'	1408	1408	0.03	24.60	0.11	0.20
10	A'	1323	1323	47.42	7.42	0.49	0.66
11	A'	1262	1262	4.89	15.07	0.34	0.51
12	A'	1214	1214	9.81	5.79	0.14	0.24
13	A'	1127	1127	10.08	14.70	0.26	0.42
14	A'	1044	1044	43.84	7.30	0.44	0.61
15	A'	965	965	17.69	6.18	0.06	0.11
16	A'	909	909	12.03	6.48	0.71	0.83
17	A'	776	776	69.10	1.43	0.75	0.86
18	A'	505	505	1.05	6.98	0.19	0.31
19	A'	205	205	6.16	0.88	0.65	0.79
20	A"	1025	1025	0.14	1.42	0.75	0.86
21	A"	933	933	1.25	0.86	0.75	0.86
22	A"	876	876	3.42	1.12	0.75	0.86
23	A"	798	798	70.22	1.34	0.75	0.86
24	A"	668	668	0.21	0.95	0.75	0.86
25	A"	620	620	8.21	0.20	0.75	0.86
26	A"	296	296	14.12	0.36	0.75	0.86
27	A"	135	135	1.74	1.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17644.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17644.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/daug-cc-pVTZ

A	B	C
0.27623	0.07046	0.05614

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.510	-0.895
C2	-0.531	-1.739
C3	-1.709	-1.066
C4	0.000	0.360
C5	-1.361	0.309
C6	0.897	1.505
O7	2.100	1.450
H8	-0.289	-2.787
H9	-2.694	-1.499
H10	-2.024	1.158
H11	0.359	2.472

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3400	2.2256	1.3538	2.2249	2.4304	2.8331	2.0542	3.2600	3.2608	3.3700
C2	1.3400		1.3568	2.1645	2.2101	3.5440	4.1341	1.0757	2.1762	3.2589	4.3039
C3	2.2256	1.3568		2.2258	1.4188	3.6610	4.5652	2.2311	1.0754	2.2462	4.0984
C4	1.3538	2.1645	2.2258		1.3623	1.4547	2.3661	3.1599	3.2726	2.1759	2.1427
C5	2.2249	2.2101	1.4188	1.3623		2.5553	3.6443	3.2767	2.2460	1.0767	2.7635
C6	2.4304	3.5440	3.6610	1.4547	2.5553		1.2039	4.4527	4.6814	2.9418	1.1068
O7	2.8331	4.1341	4.5652	2.3661	3.6443	1.2039		4.8644	5.6280	4.1343	2.0184
H8	2.0542	1.0757	2.2311	3.1599	3.2767	4.4527	4.8644		2.7280	4.3095	5.2988
H9	3.2600	2.1762	1.0754	3.2726	2.2460	4.6814	5.6280	2.7280		2.7397	5.0087
H10	3.2608	3.2589	2.2462	2.1759	1.0767	2.9418	4.1343	4.3095	2.7397		2.7216
H11	3.3700	4.3039	4.0984	2.1427	2.7635	1.1068	2.0184	5.2988	5.0087	2.7216

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.228	O1	C2	H8	116.066
O1	C4	C5	110.002	O1	C4	C6	119.809
C2	O1	C4	106.935	C2	C3	C5	105.526
C2	C3	H9	126.563	C3	C2	H8	132.706
C3	C5	C4	106.308	C3	C5	H10	127.809
C4	C5	H10	125.883	C4	C6	O7	125.483
C4	C6	H11	112.841	C5	C3	H9	127.911
C5	C4	C6	130.188	O7	C6	H11	121.676

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.840
2	C	-0.555
3	C	-1.011
4	C	1.003
5	C	-1.164
6	C	0.375
7	O	-1.198
8	H	0.961
9	H	0.676
10	H	0.900
11	H	0.853

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-4.053	-1.099	0.000	4.199
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.170	-3.126	0.000
y	-3.126	-33.808	0.000
z	0.000	0.000	-41.083

Traceless
	x	y	z
x	-6.724	-3.126	0.000
y	-3.126	8.818	0.000
z	0.000	0.000	-2.094

Polar
3z²-r²	-4.189
x²-y²	-10.361
xy	-3.126
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.867	2.016	0.000
y	2.016	11.755	0.000
z	0.000	0.000	6.007

<r²> (average value of r²) Å²

<r²>	189.463
(<r²>)^1/2	13.765

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at wB97X-D/daug-cc-pVTZ

	hartrees
Energy at 0K	-343.358642
Energy at 298.15K	-343.363530
HF Energy	-343.358642
Nuclear repulsion energy	272.210970

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3296	3296	0.18	167.41	0.10	0.18
2	A'	3284	3284	0.77	23.16	0.47	0.64
3	A'	3271	3271	0.69	78.78	0.75	0.85
4	A'	2946	2946	82.13	146.15	0.29	0.45
5	A'	1807	1807	315.47	136.10	0.34	0.51
6	A'	1641	1641	67.66	33.26	0.37	0.54
7	A'	1523	1523	115.41	240.80	0.23	0.38
8	A'	1462	1462	5.14	13.62	0.68	0.81
9	A'	1412	1412	11.23	28.66	0.36	0.53
10	A'	1278	1278	25.56	7.00	0.48	0.65
11	A'	1260	1260	6.20	5.95	0.25	0.40
12	A'	1199	1199	17.11	9.28	0.16	0.27
13	A'	1133	1133	25.51	17.90	0.27	0.43
14	A'	1039	1039	40.00	6.57	0.40	0.57
15	A'	978	978	8.71	7.22	0.10	0.18
16	A'	909	909	7.81	5.10	0.75	0.86
17	A'	764	764	80.74	2.84	0.63	0.77
18	A'	502	502	0.71	4.90	0.21	0.35
19	A'	210	210	6.85	0.37	0.24	0.38
20	A"	1031	1031	0.16	2.28	0.75	0.86
21	A"	939	939	1.32	1.13	0.75	0.86
22	A"	883	883	4.77	0.57	0.75	0.86
23	A"	798	798	65.82	1.65	0.75	0.86
24	A"	657	657	0.43	0.46	0.75	0.86
25	A"	620	620	10.48	0.27	0.75	0.86
26	A"	250	250	13.93	1.57	0.75	0.86
27	A"	155	155	3.87	0.81	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17625.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17625.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/daug-cc-pVTZ

A	B	C
0.27786	0.06880	0.05514

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.237	-0.284
C2	1.058	-1.612
C3	-0.263	-1.924
C4	0.000	0.282
C5	-0.955	-0.686
C6	-0.062	1.737
O7	-1.092	2.362
H8	1.950	-2.212
H9	-0.685	-2.914
H10	-2.017	-0.514
H11	0.924	2.238

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3403	2.2228	1.3607	2.2285	2.4020	3.5254	2.0558	3.2571	3.2619	2.5413
C2	1.3403		1.3573	2.1700	2.2155	3.5309	4.5187	1.0756	2.1748	3.2648	3.8524
C3	2.2228	1.3573		2.2223	1.4181	3.6663	4.3657	2.2323	1.0756	2.2504	4.3280
C4	1.3607	2.1700	2.2223		1.3601	1.4554	2.3490	3.1666	3.2687	2.1682	2.1626
C5	2.2285	2.2155	1.4181	1.3601		2.5821	3.0513	3.2817	2.2439	1.0758	3.4755
C6	2.4020	3.5309	3.6663	1.4554	2.5821		1.2057	4.4318	4.6918	2.9810	1.1057
O7	3.5254	4.5187	4.3657	2.3490	3.0513	1.2057		5.4939	5.2916	3.0207	2.0201
H8	2.0558	1.0756	2.2323	3.1666	3.2817	4.4318	5.4939		2.7270	4.3155	4.5668
H9	3.2571	2.1748	1.0756	3.2687	2.2439	4.6918	5.2916	2.7270		2.7449	5.3969
H10	3.2619	3.2648	2.2504	2.1682	1.0758	2.9810	3.0207	4.3155	2.7449		4.0272
H11	2.5413	3.8524	4.3280	2.1626	3.4755	1.1057	2.0201	4.5668	5.3969	4.0272

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.977	O1	C2	H8	116.207
O1	C4	C5	109.983	O1	C4	C6	117.032
C2	O1	C4	106.914	C2	C3	C5	105.904
C2	C3	H9	126.357	C3	C2	H8	132.816
C3	C5	C4	106.221	C3	C5	H10	128.413
C4	C5	H10	125.367	C4	C6	O7	123.680
C4	C6	H11	114.534	C5	C3	H9	127.738
C5	C4	C6	132.985	O7	C6	H11	121.786

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.979
2	C	-0.334
3	C	-1.258
4	C	0.693
5	C	-0.749
6	C	0.419
7	O	-1.350
8	H	0.863
9	H	0.733
10	H	0.894
11	H	1.068

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.541	-3.192	0.000	3.545
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.618	4.284	0.000
y	4.284	-40.242	0.000
z	0.000	0.000	-41.035

Traceless
	x	y	z
x	2.020	4.284	0.000
y	4.284	-0.415	0.000
z	0.000	0.000	-1.605

Polar
3z²-r²	-3.210
x²-y²	1.624
xy	4.284
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.896	-1.137	0.000
y	-1.137	13.595	0.000
z	0.000	0.000	5.959

<r²> (average value of r²) Å²

<r²>	191.711
(<r²>)^1/2	13.846

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

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All results from a given calculation for C5H4O2 (furfural)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)